1-[(3-bromophenyl)methyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

• ChemBase ID: 75806
• Molecular Formular: C13H15BrO3
• Molecular Mass: 299.1604
• Monoisotopic Mass: 298.02045634
• SMILES: O1C2(OCC(C1)(CO2)C)Cc1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)CC12OCC(CO1)(CO2)C
• InChI: InChI=1S/C13H15BrO3/c1-12-7-15-13(16-8-12,17-9-12)6-10-3-2-4-11(14)5-10/h2-5H,6-9H2,1H3
• InChIKey: QJWQIXCPAVGZDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromophenyl)methyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
• IUPAC Traditional name: 1-[(3-bromophenyl)methyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
• Synonyms: 1-(3-Bromobenzyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

Database IDs

• MDL Number: MFCD09878416
• PubChem SID: 162040724
• PubChem CID: 26370212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5262668
• LogD (pH = 7.4): 3.5262668
• Log P: 3.5262668
• Molar Refractivity: 67.7509 cm^3
• Polarizability: 26.59927 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant